Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 110, 2012 - Issue 24
Submit an article Journal homepage
507
Views
59
CrossRef citations to date
0
Altmetric
Research Articles

Statistical analogues for fundamental equation of state derivatives

Rolf Lustig Department of Chemical and Biomedical Engineering, Cleveland State University, Cleveland, Ohio 44115, USACorrespondence[email protected]
Pages 3041-3052 | Received 10 Apr 2012, Accepted 30 Apr 2012, Published online: 18 Jun 2012

Citations (59)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (6)

Isabel Nitzke, Sven Pohl, Monika Thol, Roland Span & Jadran Vrabec. (2022) How well does the Tang-Toennies potential represent the thermodynamic properties of argon?. Molecular Physics 120:11.
Read now
Lauren B. Stutzman, Fernando A. Escobedo & Jefferson W. Tester. (2018) Heat capacities of supercritical fluids via Grand Canonical ensemble simulations. Molecular Simulation 44:2, pages 147-155.
Read now
Rolf Lustig. (2017) On the Lennard-Jones and Devonshire theory for solid state thermodynamics. Molecular Physics 115:9-12, pages 1362-1377.
Read now
Monika Thol, Gábor Rutkai, Andreas Köster, Svetlana Miroshnichenko, Wolfgang Wagner, Jadran Vrabec & Roland Span. (2017) Equation of state for 1,2-dichloroethane based on a hybrid data set. Molecular Physics 115:9-12, pages 1166-1185.
Read now
Gábor Rutkai, Monika Thol, Roland Span & Jadran Vrabec. (2017) How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases? . Molecular Physics 115:9-12, pages 1104-1121.
Read now
Rolf Lustig, Gabor Rutkai & Jadran Vrabec. (2015) Thermodynamic correlation of molecular simulation data. Molecular Physics 113:9-10, pages 910-931.
Read now

Articles from other publishers (53)

Denis Saric, Ian H. Bell, Gabriela Guevara-Carrion & Jadran Vrabec. (2024) Influence of repulsion on entropy scaling and density scaling of monatomic fluids. The Journal of Chemical Physics 160:10.
Crossref
Andrea Schnorr, Daniel Johannes Kaldi, Jens Staubach, Christoph Garth & Simon Stephan. (2024) Using Autonomous Outlier Detection Methods for Thermophysical Property Data. Journal of Chemical & Engineering Data 69:3, pages 864-880.
Crossref
Richard J. Sadus. 2024. Molecular Simulation of Fluids. Molecular Simulation of Fluids 19 50 .
Simon Homes, Ivan Antolović, Robin Fingerhut, Gabriela Guevara-Carrion, Matthias Heinen, Isabel Nitzke, Denis Saric & Jadran Vrabec. 2024. High Performance Computing in Science and Engineering '22. High Performance Computing in Science and Engineering '22 399 413 .
Simon Stephan & Maximilian Urschel. (2023) Characteristic curves of the Mie fluid. Journal of Molecular Liquids 383, pages 122088.
Crossref
Ivan Antolović, Jens Staubach, Simon Stephan & Jadran Vrabec. (2023) Phase equilibria of symmetric Lennard-Jones mixtures and a look at the transport properties near the upper critical solution temperature. Physical Chemistry Chemical Physics 25:26, pages 17627-17638.
Crossref
Ophelia Frotscher, Viktor Martinek, Robin Fingerhut, Xiaoxian Yang, Jadran Vrabec, Roland Herzog & Markus Richter. (2023) Proof of Concept for Fast Equation of State Development Using an Integrated Experimental–Computational Approach. International Journal of Thermophysics 44:7.
Crossref
Isabel Nitzke & Jadran Vrabec. (2023) Numerical Discrimination of Thermodynamic Monte Carlo Simulations in All Eight Statistical Ensembles. Journal of Chemical Theory and Computation 19:12, pages 3460-3468.
Crossref
Philipp Ströker & Karsten Meier. (2023) Classical statistical mechanics in the and ensembles . Physical Review E 107:6.
Crossref
Maximilian Urschel & Simon Stephan. (2023) Determining Brown’s Characteristic Curves Using Molecular Simulation. Journal of Chemical Theory and Computation 19:5, pages 1537-1552.
Crossref
Allan H. Harvey, Jan Hrubý & Karsten Meier. (2023) Improved and Always Improving: Reference Formulations for Thermophysical Properties of Water. Journal of Physical and Chemical Reference Data 52:1.
Crossref
Sumnesh Gupta, J. Richard Elliott, Andrzej Anderko, Jacob Crosthwaite, Walter G. Chapman & Carl T. Lira. (2023) Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry. Industrial & Engineering Chemistry Research 62:8, pages 3394-3427.
Crossref
Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec & Roland Span. (2023) Equation of state for the Mie ( λ r,6) fluid with a repulsive exponent from 11 to 13 . The Journal of Chemical Physics 158:8.
Crossref
Denis Saric, Gabriela Guevara-Carrion & Jadran Vrabec. (2022) Thermodynamics of supercritical carbon dioxide mixtures across the Widom line. Physical Chemistry Chemical Physics 24:46, pages 28257-28270.
Crossref
Philipp Ströker, Robert Hellmann & Karsten Meier. (2022) Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials . The Journal of Chemical Physics 157:11.
Crossref
Ian H. Bell, Robin Fingerhut, Jadran Vrabec & Lorenzo Costigliola. (2022) Connecting entropy scaling and density scaling. The Journal of Chemical Physics 157:7.
Crossref
Philipp Ströker, Robert Hellmann & Karsten Meier. (2022) Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials . Physical Review E 105:6.
Crossref
Philipp Ströker & Karsten Meier. (2022) Rigorous expressions for thermodynamic properties in the NpH ensemble . Physical Review E 105:3.
Crossref
Kehui Gao, Andreas Köster, Monika Thol, Jiangtao Wu & Eric W. Lemmon. (2021) Equations of State for the Thermodynamic Properties of n -Perfluorobutane, n -Perfluoropentane, and n -Perfluorohexane . Industrial & Engineering Chemistry Research 60:47, pages 17207-17227.
Crossref
Philipp Ströker & Karsten Meier. (2021) Classical statistical mechanics in the grand canonical ensemble. Physical Review E 104:1.
Crossref
Philipp Ströker, Robert Hellmann & Karsten Meier. (2021) Systematic formulation of thermodynamic properties in the ensemble . Physical Review E 103:2.
Crossref
Matthias Heinen, René S. Chatwell, Simon Homes, Gabriela Guevara-Carrion, Robin Fingerhut, Maximilian Kohns, Simon Stephan, Martin T. Horsch & Jadran Vrabec. 2021. High Performance Computing in Science and Engineering '20. High Performance Computing in Science and Engineering '20 541 559 .
Richard J. Sadus. (2020) Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids. The Journal of Chemical Physics 153:24.
Crossref
Richard J. Sadus. (2020) Combining intermolecular potentials for the prediction of fluid properties: Two-body and three-body interactions. The Journal of Chemical Physics 153:21.
Crossref
Martin Thomas Horsch, Christoph Niethammer, Gianluca Boccardo, Paola Carbone, Silvia ChiacchieraMara ChiricottoJoshua D. Elliott, Vladimir Lobaskin, Philipp Neumann, Peter Schiffels, Michael A. SeatonIlian T. TodorovJadran Vrabec & Welchy Leite Cavalcanti. (2019) Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering. Journal of Chemical & Engineering Data 65:3, pages 1313-1329.
Crossref
Monika Thol & Ian H. Bell. 2020. High-Pressure Flows for Propulsion Applications. High-Pressure Flows for Propulsion Applications 365 407 .
Simon Stephan, Monika Thol, Jadran Vrabec & Hans Hasse. (2019) Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. Journal of Chemical Information and Modeling 59:10, pages 4248-4265.
Crossref
Ian H. Bell, Richard Messerly, Monika Thol, Lorenzo Costigliola & Jeppe C. Dyre. (2019) Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid. The Journal of Physical Chemistry B 123:29, pages 6345-6363.
Crossref
Ian H. Bell. (2019) Probing the link between residual entropy and viscosity of molecular fluids and model potentials. Proceedings of the National Academy of Sciences 116:10, pages 4070-4079.
Crossref
Esther Forte, Fabian Jirasek, Michael Bortz, Jakob Burger, Jadran Vrabec & Hans Hasse. (2019) Digitalization in Thermodynamics. Chemie Ingenieur Technik 91:3, pages 201-214.
Crossref
Rolf Lustig. (2019) Microcanonical thermodynamics of three and four atoms. The Journal of Chemical Physics 150:7, pages 074303.
Crossref
Peter Mausbach, Andreas Köster & Jadran Vrabec. (2018) Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling, and Riemannian thermodynamic geometry. Physical Review E 97:5.
Crossref
Gábor Rutkai, Andreas Köster, Gabriela Guevara-Carrion, Tatjana Janzen, Michael Schappals, Colin W. Glass, Martin Bernreuther, Amer Wafai, Simon Stephan, Maximilian Kohns, Steffen Reiser, Stephan Deublein, Martin Horsch, Hans Hasse & Jadran Vrabec. (2017) : A molecular simulation tool for thermodynamic properties, release 3.0 . Computer Physics Communications 221, pages 343-351.
Crossref
Andreas Köster, Peter Mausbach & Jadran Vrabec. (2017) Premelting, solid-fluid equilibria, and thermodynamic properties in the high density region based on the Lennard-Jones potential. The Journal of Chemical Physics 147:14.
Crossref
Andreas Köster, Tao Jiang, Gábor Rutkai, Colin W. Glass & Jadran Vrabec. (2016) Automatized determination of fundamental equations of state based on molecular simulations in the cloud. Fluid Phase Equilibria 425, pages 84-92.
Crossref
Maryna Vlasiuk, Federico Frascoli & Richard J. Sadus. (2016) Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon. The Journal of Chemical Physics 145:10.
Crossref
Andreas Köster, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec & Thomas D. Kühne. (2016) Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations . Journal of Computational Chemistry 37:19, pages 1828-1838.
Crossref
Monika Thol, Gábor Rutkai, Andreas Köster, Frithjof H. Dubberke, Thorsten Windmann, Roland Span & Jadran Vrabec. (2016) Thermodynamic Properties of Octamethylcyclotetrasiloxane. Journal of Chemical & Engineering Data 61:7, pages 2580-2595.
Crossref
Peter Mausbach, Andreas Köster, Gábor Rutkai, Monika Thol & Jadran Vrabec. (2016) Comparative study of the Grüneisen parameter for 28 pure fluids. The Journal of Chemical Physics 144:24.
Crossref
Monika Thol, Gabor Rutkai, Andreas Köster, Rolf Lustig, Roland Span & Jadran Vrabec. (2016) Equation of State for the Lennard-Jones Fluid. Journal of Physical and Chemical Reference Data 45:2.
Crossref
M. Thol, F.H. Dubberke, G. Rutkai, T. Windmann, A. Köster, R. Span & J. Vrabec. (2016) Fundamental equation of state correlation for hexamethyldisiloxane based on experimental and molecular simulation data. Fluid Phase Equilibria 418, pages 133-151.
Crossref
I. Shvab & Richard J. Sadus. (2016) Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions. Fluid Phase Equilibria 407, pages 7-30.
Crossref
Gábor Rutkai & Jadran Vrabec. (2015) Empirical Fundamental Equation of State for Phosgene Based on Molecular Simulation Data. Journal of Chemical & Engineering Data 60:10, pages 2895-2905.
Crossref
Monika Thol, Gábor Rutkai, Andreas Köster, Mirco Kortmann, Roland Span & Jadran Vrabec. (2015) Fundamental equation of state for ethylene oxide based on a hybrid dataset. Chemical Engineering Science 121, pages 87-99.
Crossref
Stefan Eckelsbach, Tatjana Janzen, Andreas Köster, Svetlana Miroshnichenko, Yonny Mauricio Muñoz-Muñoz & Jadran Vrabec. 2015. High Performance Computing in Science and Engineering ‘14. High Performance Computing in Science and Engineering ‘14 645 659 .
Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Hans Hasse & Jadran Vrabec. (2014) : A molecular simulation tool for thermodynamic properties, new version release . Computer Physics Communications 185:12, pages 3302-3306.
Crossref
William R. Smith, Susana Figueroa-Gerstenmaier & Magda Skvorova. (2014) Molecular Simulation for Thermodynamic Properties and Process Modeling of Refrigerants. Journal of Chemical & Engineering Data 59:10, pages 3258-3271.
Crossref
I. Shvab & Richard J. Sadus. (2014) Thermodynamic properties and diffusion of water + methane binary mixtures. The Journal of Chemical Physics 140:10.
Crossref
Peter Mausbach & Helge-Otmar May. (2014) Direct molecular simulation of the Grüneisen parameter and density scaling exponent in fluid systems. Fluid Phase Equilibria 366, pages 108-116.
Crossref
I. Shvab & Richard J. Sadus. (2013) Intermolecular potentials and the accurate prediction of the thermodynamic properties of water. The Journal of Chemical Physics 139:19.
Crossref
G. Rutkai, M. Thol, R. Lustig, R. Span & J. Vrabec. (2013) Communication: Fundamental equation of state correlation with hybrid data sets. The Journal of Chemical Physics 139:4.
Crossref
Tesfaye M. Yigzawe & Richard J. Sadus. (2013) Thermodynamic properties of liquid water from a polarizable intermolecular potential. The Journal of Chemical Physics 138:4.
Crossref
Stefan Eckelsbach, Svetlana Miroshnichenko, Gabor Rutkai & Jadran Vrabec. 2013. High Performance Computing in Science and Engineering ‘13. High Performance Computing in Science and Engineering ‘13 635 646 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.